4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide

C29H34F3N7O3 — CID 145359896

About 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide

4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 145359896) has the molecular formula C29H34F3N7O3 and a molecular weight of 585.63 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
• PubChem CID: 145359896
• Molecular Formula: C29H34F3N7O3
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.27
• IUPAC Name: 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
• SMILES: CC1CN(c2cc(F)c(-c3ccnc(N4CCOCC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@@H](C)N1C
• InChI: InChI=1S/C29H34F3N7O3/c1-17-14-39(15-18(2)37(17)4)25-13-22(30)20(23-5-6-33-29(35-23)38-7-9-42-10-8-38)11-24(25)34-28(41)21-16-36(3)26(40)12-19(21)27(31)32/h5-6,11-13,16-18,27H,7-10,14-15H2,1-4H3,(H,34,41)/t17-,18?/m1/s1
• InChIKey: CMIXAWGKXZPGTB-QNSVNVJESA-N
• XLogP: 3.54
• TPSA: 95.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?

The IUPAC name of 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide (CID 145359896) is 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide.

What is the SMILES notation for 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?

The canonical SMILES for 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide is CC1CN(c2cc(F)c(-c3ccnc(N4CCOCC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@@H](C)N1C.

What is the InChIKey of 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?

The InChIKey is CMIXAWGKXZPGTB-QNSVNVJESA-N. The full InChI is InChI=1S/C29H34F3N7O3/c1-17-14-39(15-18(2)37(17)4)25-13-22(30)20(23-5-6-33-29(35-23)38-7-9-42-10-8-38)11-24(25)34-28(41)21-16-36(3)26(40)12-19(21)27(31)32/h5-6,11-13,16-18,27H,7-10,14-15H2,1-4H3,(H,34,41)/t17-,18?/m1/s1.

What are the key properties of 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?

4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 585.63 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethyl)-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-4-yl)-2-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 145359896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).